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ENAMINE-ZINC02882333

 MMsINC code: MMs01288224
Type: Neutral
Formula: C19H16Cl2N2O2S2
SMILES:   Clc1ccccc1/C(=N\CCc1ccc(Cl)cc1)/NS(=O)(=O)c1sccc1
InChI:   InChI=1/C19H16Cl2N2O2S2/c20-15-9-7-14(8-10-15)11-12-22-19(16-4-1-2-5-17(16)21)23-27(24,25)18-6-3-13-26-18/h1-10,13H,11-12H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.387 g/mol  logS: -6.93569  SlogP: 5.02267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101434  Sterimol/B1: 3.40311  Sterimol/B2: 5.32099  Sterimol/B3: 5.3272
  Sterimol/B4: 6.43396  Sterimol/L: 17.4598 
 
 Surface and Volume Properties
  Accessible surface: 632.32  Positive charged surface: 260.978  Negative charged surface: 371.342  Volume: 366
  Hydrophobic surface: 554.655  Hydrophilic surface: 77.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.